1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde

C23H24N4O2S — CID 123970828

IUPAC1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde
SMILESO=CC1(CNc2cccc(-c3nc(-c4c[nH]c(C(=O)N5CCCC5)c4)cs3)c2)CC1
InChIInChI=1S/C23H24N4O2S/c28-15-23(6-7-23)14-25-18-5-3-4-16(10-18)21-26-20(13-30-21)17-11-19(24-12-17)22(29)27-8-1-2-9-27/h3-5,10-13,15,24-25H,1-2,6-9,14H2
InChIKeyNXMLBUAUAIAART-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.43
Rot. Bonds7

About 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde

1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde (PubChem CID 123970828) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde
PubChem CID123970828
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde
SMILESO=CC1(CNc2cccc(-c3nc(-c4c[nH]c(C(=O)N5CCCC5)c4)cs3)c2)CC1
InChIInChI=1S/C23H24N4O2S/c28-15-23(6-7-23)14-25-18-5-3-4-16(10-18)21-26-20(13-30-21)17-11-19(24-12-17)22(29)27-8-1-2-9-27/h3-5,10-13,15,24-25H,1-2,6-9,14H2
InChIKeyNXMLBUAUAIAART-UHFFFAOYSA-N
XLogP4.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 24512255
N-[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]phenyl]morpholine-4-carboxamide
CID 71104862
N-[2-fluoro-5-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]phenyl]-2-morpholin-4-ylacetamide
CID 71104863
[4-(2-cyclopropyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 35618751
4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 16780334
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 112723241
[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 25441563
[4-[2-(2,3-dihydrofuran-2-ylmethylamino)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 89307482
1-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
CID 16780162
4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 71137236
(3-hydroxypiperidin-1-yl)-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 43393894
[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 43422248

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde (CID 123970828) is 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde is O=CC1(CNc2cccc(-c3nc(-c4c[nH]c(C(=O)N5CCCC5)c4)cs3)c2)CC1.
What is the InChIKey of 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde?
The InChIKey is NXMLBUAUAIAART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-15-23(6-7-23)14-25-18-5-3-4-16(10-18)21-26-20(13-30-21)17-11-19(24-12-17)22(29)27-8-1-2-9-27/h3-5,10-13,15,24-25H,1-2,6-9,14H2.
What are the key properties of 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde?
1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde has a molecular weight of 420.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]anilino]methyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 123970828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).